(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid

C11H10N2O4 — CID 11651578

IUPAC(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid
SMILESN[C@@H](Cc1ccc2c(c1)C(=O)C(=O)N2)C(=O)O
InChIInChI=1S/C11H10N2O4/c12-7(11(16)17)4-5-1-2-8-6(3-5)9(14)10(15)13-8/h1-3,7H,4,12H2,(H,16,17)(H,13,14,15)/t7-/m0/s1
InChIKeyGYVRRFDJGZQPPK-ZETCQYMHSA-N
MW234.21 g/mol
LogP-0.22
Rot. Bonds3

About (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid

(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid (PubChem CID 11651578) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid
PubChem CID11651578
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid
SMILESN[C@@H](Cc1ccc2c(c1)C(=O)C(=O)N2)C(=O)O
InChIInChI=1S/C11H10N2O4/c12-7(11(16)17)4-5-1-2-8-6(3-5)9(14)10(15)13-8/h1-3,7H,4,12H2,(H,16,17)(H,13,14,15)/t7-/m0/s1
InChIKeyGYVRRFDJGZQPPK-ZETCQYMHSA-N
XLogP-0.22
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylpropyl)-1H-indole-2,3-dione
CID 13036487
(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate
CID 59658407
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
CID 18646190
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
CID 169025021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid (CID 11651578) is (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid is N[C@@H](Cc1ccc2c(c1)C(=O)C(=O)N2)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid?
The InChIKey is GYVRRFDJGZQPPK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-7(11(16)17)4-5-1-2-8-6(3-5)9(14)10(15)13-8/h1-3,7H,4,12H2,(H,16,17)(H,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid?
(2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid has a molecular weight of 234.21 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,3-dioxo-1H-indol-5-yl)propanoic acid is sourced from PubChem (CID 11651578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).